CID 81235

6764-27-8

Structural Information

Molecular Formula
C17H13N3O4S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CC#N)S(=O)(=O)O
InChI
InChI=1S/C17H13N3O4S2/c1-10-2-7-13-15(16(10)26(22,23)24)25-17(20-13)11-3-5-12(6-4-11)19-14(21)8-9-18/h2-7H,8H2,1H3,(H,19,21)(H,22,23,24)
InChIKey
ITAIHDRPLZCUND-UHFFFAOYSA-N
Compound name
2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.03476 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04204 205.1
[M+Na]+ 410.02398 217.1
[M-H]- 386.02748 209.9
[M+NH4]+ 405.06858 216.6
[M+K]+ 425.99792 210.1
[M+H-H2O]+ 370.03202 192.2
[M+HCOO]- 432.03296 213.4
[M+CH3COO]- 446.04861 222.7
[M+Na-2H]- 408.00943 205.4
[M]+ 387.03421 205.3
[M]- 387.03531 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe